logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC04751944

 MMsINC code: MMs01156874
Type: Neutral
Formula: C22H19N3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)Nc1ccc(cc1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C22H19N3O2S/c1-15-5-7-16(8-6-15)23-22(26)20-14-19(21-4-3-13-28-21)24-25(20)17-9-11-18(27-2)12-10-17/h3-14H,1-2H3,(H,23,26)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=108.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -6.20373  SlogP: 5.17012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437584  Sterimol/B1: 2.87243  Sterimol/B2: 3.84936  Sterimol/B3: 6.14226
  Sterimol/B4: 9.95611  Sterimol/L: 17.7147 
 
 Surface and Volume Properties
  Accessible surface: 673.113  Positive charged surface: 382.884  Negative charged surface: 290.229  Volume: 369.375
  Hydrophobic surface: 615.547  Hydrophilic surface: 57.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.